(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C40H64N4O9 — CID 118146588

IUPAC(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](N=O)C[C@@H](CO[C@H]5C[C@@H](N=O)C[C@@H](CN=O)O5)O4)C(C)(C)ON)[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C40H64N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)53-41)52-36-21-26(44-48)19-28(51-36)23-49-35-20-25(43-47)18-27(50-35)22-42-46/h12,24-28,30-32,34-36H,7-11,13-23,41H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1
InChIKeyINTDUEUUMVTKPR-IYZBJYQQSA-N
MW744.97 g/mol
LogP8.06
Rot. Bonds15

About (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 118146588) has the molecular formula C40H64N4O9 and a molecular weight of 744.97 g/mol. Its IUPAC name is (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID118146588
Molecular FormulaC40H64N4O9
Molecular Weight744.97 g/mol
Exact Mass744.47
IUPAC Name(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](N=O)C[C@@H](CO[C@H]5C[C@@H](N=O)C[C@@H](CN=O)O5)O4)C(C)(C)ON)[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C40H64N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)53-41)52-36-21-26(44-48)19-28(51-36)23-49-35-20-25(43-47)18-27(50-35)22-42-46/h12,24-28,30-32,34-36H,7-11,13-23,41H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1
InChIKeyINTDUEUUMVTKPR-IYZBJYQQSA-N
XLogP8.06
TPSA177.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.97
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 118146588) is (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](N=O)C[C@@H](CO[C@H]5C[C@@H](N=O)C[C@@H](CN=O)O5)O4)C(C)(C)ON)[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is INTDUEUUMVTKPR-IYZBJYQQSA-N. The full InChI is InChI=1S/C40H64N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)53-41)52-36-21-26(44-48)19-28(51-36)23-49-35-20-25(43-47)18-27(50-35)22-42-46/h12,24-28,30-32,34-36H,7-11,13-23,41H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1.
What are the key properties of (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 744.97 g/mol, XLogP of 8.06, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-17-[(4R)-5-aminooxy-5-methyl-4-[(2S,4S,6S)-4-nitroso-6-[[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118146588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).